16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene

C48H43N3 — CID 170018249

IUPAC16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccc(C3=C(c4ccc5ccccc5c4)N=C4C=CC=CC4N3)cc1)C=CCC2
InChIInChI=1S/C48H43N3/c1-47(2)23-24-48(3,4)40-29-44-38(28-39(40)47)37-26-33-13-7-8-14-34(33)27-43(37)51(44)36-21-19-31(20-22-36)45-46(50-42-16-10-9-15-41(42)49-45)35-18-17-30-11-5-6-12-32(30)25-35/h5-6,8-12,14-22,25-29,41,49H,7,13,23-24H2,1-4H3
InChIKeyQZMFOKYQRJCPFQ-UHFFFAOYSA-N
MW661.89 g/mol
LogP11.61
Rot. Bonds3

About 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene

16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene (PubChem CID 170018249) has the molecular formula C48H43N3 and a molecular weight of 661.89 g/mol. Its IUPAC name is 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene.

Molecular Properties

Compound Name16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene
PubChem CID170018249
Molecular FormulaC48H43N3
Molecular Weight661.89 g/mol
Exact Mass661.35
IUPAC Name16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccc(C3=C(c4ccc5ccccc5c4)N=C4C=CC=CC4N3)cc1)C=CCC2
InChIInChI=1S/C48H43N3/c1-47(2)23-24-48(3,4)40-29-44-38(28-39(40)47)37-26-33-13-7-8-14-34(33)27-43(37)51(44)36-21-19-31(20-22-36)45-46(50-42-16-10-9-15-41(42)49-45)35-18-17-30-11-5-6-12-32(30)25-35/h5-6,8-12,14-22,25-29,41,49H,7,13,23-24H2,1-4H3
InChIKeyQZMFOKYQRJCPFQ-UHFFFAOYSA-N
XLogP11.61
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene with MolForge

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Related Compounds

2,3-bis(4-naphthalen-2-ylphenyl)-1,8a-dihydroquinoxaline
CID 166995314
5,9-diphenyl-7-[4-(3-phenyl-1,8a-dihydroquinoxalin-2-yl)phenyl]benzo[c]carbazole
CID 90215744
12-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,10,14,16,20-nonaene
CID 166917875
5-(7,8-dihydronaphthalen-2-yl)-11,11-dimethyl-2-(9-naphthalen-2-ylcarbazol-3-yl)indeno[1,2-b]carbazole
CID 145080103
9-phenyl-7-(3-phenyl-4,4a-dihydroquinoxalin-2-yl)benzo[c]carbazole
CID 121356812
7,7,10,10-tetramethyl-14-phenyl-18-(4-phenylphenyl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6(11),12,16,19(28),20,22,24,26-undecaene
CID 177086675
21,21,24,24-tetramethyl-3-naphthalen-2-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177087063
5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene
CID 177086954
21,21,24,24-tetramethyl-28-phenyl-3-(6-phenylnaphthalen-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177086883
21,21,24,24-tetramethyl-14-(4-naphthalen-1-ylphenyl)-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086815
21,21,24,24-tetramethyl-28-(4-naphthalen-1-ylphenyl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087278
28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086572

Frequently Asked Questions

What is the IUPAC name of 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene?
The IUPAC name of 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene (CID 170018249) is 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene.
What is the SMILES notation for 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene?
The canonical SMILES for 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccc(C3=C(c4ccc5ccccc5c4)N=C4C=CC=CC4N3)cc1)C=CCC2.
What is the InChIKey of 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene?
The InChIKey is QZMFOKYQRJCPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3/c1-47(2)23-24-48(3,4)40-29-44-38(28-39(40)47)37-26-33-13-7-8-14-34(33)27-43(37)51(44)36-21-19-31(20-22-36)45-46(50-42-16-10-9-15-41(42)49-45)35-18-17-30-11-5-6-12-32(30)25-35/h5-6,8-12,14-22,25-29,41,49H,7,13,23-24H2,1-4H3.
What are the key properties of 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene?
16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene has a molecular weight of 661.89 g/mol, XLogP of 11.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16,19,19-tetramethyl-12-[4-(3-naphthalen-2-yl-1,8a-dihydroquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,7,9,13,15(20)-heptaene is sourced from PubChem (CID 170018249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).